4-[(1S,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]butan-2-one
PubChem CID: 163048205
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(1S,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]butan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C18H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTLVRIOTFRWXKP-BGTYHANMSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.266 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.379 |
| Compound Name | 4-[(1S,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 260.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2113102 |
| Inchi | InChI=1S/C18H28O/c1-13-7-6-8-16-17(13,4)11-9-14(2)18(16,5)12-10-15(3)19/h6-7,14,16H,1,8-12H2,2-5H3/t14-,16-,17+,18+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@@]1(C)CCC(=O)C)CC=CC2=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogonoides (Plant) Rel Props:Source_db:cmaup_ingredients